8FJH
 
 | | Crystal structure of RalA in a covalent complex with SOF-531 | | 分子名称: | 8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | 登録日 | 2022-12-19 | | 公開日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
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4OBE
 | | Crystal Structure of GDP-bound Human KRas | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION | | 著者 | Hunter, J.C, Gurbani, D, Chen, Z, Westover, K.D. | | 登録日 | 2014-01-07 | | 公開日 | 2014-06-04 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | | 主引用文献 | In situ selectivity profiling and crystal structure of SML-8-73-1, an active site inhibitor of oncogenic K-Ras G12C.
Proc.Natl.Acad.Sci.USA, 111, 2014
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8FJI
 | | Crystal structure of RalA in a covalent complex with SOF-367 | | 分子名称: | 8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Landgraf, A.D, Yeh, I.-J, Bum-Erdene, K, Gonzalez-Gutierrez, G, Meroueh, S. | | 登録日 | 2022-12-19 | | 公開日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Exploring Covalent Bond Formation at Tyr-82 for Inhibition of Ral GTPase Activation.
Chemmedchem, 18, 2023
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6ECJ
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6ARK
 | | Crystal Structure of compound 10 covalently bound to K-Ras G12C | | 分子名称: | (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide, GLYCEROL, GTPase KRas, ... | | 著者 | Nnadi, C.I, Jenkins, M.L, Gentile, D.R, Bateman, L.A, Zaidman, D, Balius, T.E, Nomura, D.K, Burke, J.E, Shokat, K.M, London, N. | | 登録日 | 2017-08-22 | | 公開日 | 2018-01-31 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange.
J Chem Inf Model, 58, 2018
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5WP2
 | | 1.44 Angstrom crystal structure of CYP121 from Mycobacterium tuberculosis in complex with substrate and CN | | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, CYANIDE ION, Mycocyclosin synthase, ... | | 著者 | Fielding, A, Dornevil, K, Liu, A. | | 登録日 | 2017-08-03 | | 公開日 | 2018-05-30 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.439 Å) | | 主引用文献 | Probing Ligand Exchange in the P450 Enzyme CYP121 from Mycobacterium tuberculosis: Dynamic Equilibrium of the Distal Heme Ligand as a Function of pH and Temperature.
J. Am. Chem. Soc., 139, 2017
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4OD9
 | | Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | 著者 | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | 登録日 | 2014-01-10 | | 公開日 | 2014-08-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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7M8V
 | | Human CYP11B2 in complex with LCI699 | | 分子名称: | 4-[(4R,5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile, Cytochrome P450 11B2, mitochondrial, ... | | 著者 | Scott, E.E, Brixius-Anderko, S. | | 登録日 | 2021-03-30 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (3.08 Å) | | 主引用文献 | Aldosterone Synthase Structure With Cushing Disease Drug LCI699 Highlights Avenues for Selective CYP11B Drug Design.
Hypertension, 78, 2021
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6ASY
 | | BiP-ATP2 | | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, ... | | 著者 | Liu, Q, Yang, J, Zong, Y, Columbus, L, Zhou, L. | | 登録日 | 2017-08-26 | | 公開日 | 2017-12-06 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Conformation transitions of the polypeptide-binding pocket support an active substrate release from Hsp70s.
Nat Commun, 8, 2017
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7MCK
 | | Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 18 | | 分子名称: | N-{5-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-(trifluoromethyl)pyridin-3-yl}-6-(1-methyl-1H-pyrazol-4-yl)pyridine-2-carboxamide, Serine/threonine-protein kinase Chk1 | | 著者 | Palte, R. | | 登録日 | 2021-04-02 | | 公開日 | 2021-06-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Optimization of brain-penetrant picolinamide derived leucine-rich repeat kinase 2 (LRRK2) inhibitors.
Rsc Med Chem, 12, 2021
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4O1W
 | | Crystal Structure of Colwellia psychrerythraea cytochrome c | | 分子名称: | Cytochrome c552, DI(HYDROXYETHYL)ETHER, HEME C, ... | | 著者 | Harvilla, P.B, Wolcott, H.N, Magyar, J.S, Shapiro, L.S. | | 登録日 | 2013-12-16 | | 公開日 | 2014-04-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | The structure of ferricytochrome c552 from the psychrophilic marine bacterium Colwellia psychrerythraea 34H.
Metallomics, 6, 2014
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6AVB
 | | CryoEM structure of Mical Oxidized Actin (Class 1) | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle | | 著者 | Grintsevich, E.E, Ge, P, Sawaya, M.R, Yesilyurt, H.G, Terman, J.R, Zhou, Z.H, Reisler, E. | | 登録日 | 2017-09-01 | | 公開日 | 2018-01-17 | | 最終更新日 | 2019-11-06 | | 実験手法 | ELECTRON MICROSCOPY (3.9 Å) | | 主引用文献 | Catastrophic disassembly of actin filaments via Mical-mediated oxidation.
Nat Commun, 8, 2017
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4O2G
 | | Crystal structure of carbomonoxy murine neuroglobin mutant V140W | | 分子名称: | CARBON MONOXIDE, Neuroglobin, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Avella, G, Savino, C, Vallone, B. | | 登録日 | 2013-12-17 | | 公開日 | 2014-06-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Engineering the internal cavity of neuroglobin demonstrates the role of the haem-sliding mechanism.
Acta Crystallogr.,Sect.D, 70, 2014
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5WVD
 | | Structure of Mnk1 in complex with DS12881479 | | 分子名称: | 1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide, MAP kinase interacting serine/threonine kinase 1, SULFATE ION | | 著者 | Matsui, Y, Hanzawa, H. | | 登録日 | 2016-12-24 | | 公開日 | 2018-01-03 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | A novel inhibitor stabilizes the inactive conformation of MAPK-interacting kinase 1.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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4O25
 | | Structure of Wild Type Mus musculus Rheb bound to GTP | | 分子名称: | GTP-binding protein Rheb, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION | | 著者 | Mazhab-Jafari, M.T, Marshall, C.B, Ho, J, Ishiyama, N, Stambolic, V, Ikura, M. | | 登録日 | 2013-12-16 | | 公開日 | 2014-03-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure-guided mutation of the conserved G3-box glycine in Rheb generates a constitutively activated regulator of mammalian target of rapamycin (mTOR).
J.Biol.Chem., 289, 2014
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6M4Q
 | | Cytochrome P450 monooxygenase StvP2 substrate-free structure | | 分子名称: | Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Sun, G, Hu, C, Mei, Q, Luo, M, Chen, X, Li, Z, Liu, Y, Deng, Z, Zhang, Z, Sun, Y. | | 登録日 | 2020-03-08 | | 公開日 | 2020-08-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Uncovering the cytochrome P450-catalyzed methylenedioxy bridge formation in streptovaricins biosynthesis.
Nat Commun, 11, 2020
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4O2L
 | | Structure of Mus musculus Rheb G63A mutant bound to GTP | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, GTP-binding protein Rheb, ... | | 著者 | Mazhab-Jafari, M.T, Marshall, C.B, Ho, J, Ishiyama, N, Stambolic, V, Ikura, M. | | 登録日 | 2013-12-17 | | 公開日 | 2014-03-26 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure-guided mutation of the conserved G3-box glycine in Rheb generates a constitutively activated regulator of mammalian target of rapamycin (mTOR).
J.Biol.Chem., 289, 2014
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4O32
 | | Structure of a malarial protein | | 分子名称: | CHLORIDE ION, Thioredoxin | | 著者 | Egea, P.F, Koehl, A, Peng, M, Cascio, D. | | 登録日 | 2013-12-17 | | 公開日 | 2014-12-24 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.196 Å) | | 主引用文献 | Crystal structure and solution characterization of the thioredoxin-2 from Plasmodium falciparum, a constituent of an essential parasitic protein export complex.
Biochem.Biophys.Res.Commun., 456, 2015
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7UIS
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7EB6
 | | Crystal structure of GTP-binding protein-like domain of AGAP1 | | 分子名称: | Arf-GAP with GTPase, ANK repeat and PH domain-containing protein 1 | | 著者 | Cheng, N, Zhang, H, Zhang, S, Ma, X, Meng, G. | | 登録日 | 2021-03-09 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (3.014 Å) | | 主引用文献 | Crystal structure of the GTP-binding protein-like domain of AGAP1.
Acta Crystallogr.,Sect.F, 77, 2021
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8FHM
 | | RNase A-Uridine 5'-Hexaphosphate (RNaseA.p6U) | | 分子名称: | 5'-O-[(S)-hydroxy{[(S)-hydroxy{[(R)-hydroxy{[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]uridine, Ribonuclease pancreatic | | 著者 | Park, G, Cummins, C. | | 登録日 | 2022-12-14 | | 公開日 | 2023-12-20 | | 最終更新日 | 2024-08-07 | | 実験手法 | SOLUTION SCATTERING (1.79 Å), X-RAY DIFFRACTION | | 主引用文献 | Pentaphosphorylation via the Anhydride of Dihydrogen Pentametaphosphate: Access to Nucleoside Hexa- and Heptaphosphates and Study of Their Interaction with Ribonuclease A.
Acs Cent.Sci., 10, 2024
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7UJT
 | | Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D) in complex with ATP | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, Calcium/calmodulin-dependent protein kinase type II subunit alpha, GLYCEROL, ... | | 著者 | Ozden, C, Stratton, M.M, Garman, S.C. | | 登録日 | 2022-03-31 | | 公開日 | 2022-04-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | CaMKII binds both substrates and activators at the active site.
Cell Rep, 40, 2022
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6EAX
 | | Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21 | | 分子名称: | CALCIUM ION, CYS-THR-LYS-SER-ILE-CYS, Cationic trypsin, ... | | 著者 | Fernandes, J.C, Valadares, N.F, Freitas, S.M, Barbosa, J.A.R.G. | | 登録日 | 2018-08-03 | | 公開日 | 2019-08-07 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.189 Å) | | 主引用文献 | Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21
To Be Published
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6B0O
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6EIL
 | | DYRK1A in complex with XMD8-49 | | 分子名称: | DYRK1A, [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone | | 著者 | Rothweiler, U. | | 登録日 | 2017-09-19 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.465 Å) | | 主引用文献 | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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